1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol

C11H10F5N5O2 — CID 68718144

IUPAC1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol
SMILESCc1c(OCC(F)(F)C(O)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H10F5N5O2/c1-6-7(21-5-17-3-20-21)18-4-19-8(6)23-2-10(12,13)9(22)11(14,15)16/h3-5,9,22H,2H2,1H3
InChIKeyCOUHELYDIJQNAR-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.30
Rot. Bonds5

About 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol

1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 68718144) has the molecular formula C11H10F5N5O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID68718144
Molecular FormulaC11H10F5N5O2
Molecular Weight339.22 g/mol
Exact Mass339.08
IUPAC Name1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol
SMILESCc1c(OCC(F)(F)C(O)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H10F5N5O2/c1-6-7(21-5-17-3-20-21)18-4-19-8(6)23-2-10(12,13)9(22)11(14,15)16/h3-5,9,22H,2H2,1H3
InChIKeyCOUHELYDIJQNAR-UHFFFAOYSA-N
XLogP1.30
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol (CID 68718144) is 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol is Cc1c(OCC(F)(F)C(O)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is COUHELYDIJQNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N5O2/c1-6-7(21-5-17-3-20-21)18-4-19-8(6)23-2-10(12,13)9(22)11(14,15)16/h3-5,9,22H,2H2,1H3.
What are the key properties of 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol?
1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 339.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 68718144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).